return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-5283.263009
Energy at 298.15K 
HF Energy-5282.638007
Nuclear repulsion energy480.339549
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3203 3056 4.32      
2 A' 1367 1304 24.55      
3 A' 1132 1080 181.88      
4 A' 635 606 21.70      
5 A' 366 349 0.44      
6 A' 175 167 0.00      
7 A" 1238 1182 104.89      
8 A" 737 703 174.36      
9 A" 306 292 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 4580.0 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4369.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-311G**
ABC
0.18422 0.04052 0.03393

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.102 0.782 0.000
H2 -1.008 1.382 0.000
F3 0.976 1.591 0.000
Br4 -0.102 -0.291 1.613
Br5 -0.102 -0.291 -1.613

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08611.34791.93761.9376
H21.08611.99522.49432.4943
F31.34791.99522.70312.7031
Br41.93762.49432.70313.2260
Br51.93762.49432.70313.2260

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.646 H2 C1 Br4 107.811
H2 C1 Br5 107.811 F3 C1 Br4 109.405
F3 C1 Br5 109.405 Br4 C1 Br5 112.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability